element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:00:31 -469.756603 20.5968 BFGS: 1 17:00:31 -488.545378 22.1750 BFGS: 2 17:00:31 -507.090852 22.9632 BFGS: 3 17:00:31 -529.287975 23.4522 BFGS: 4 17:00:31 -550.557480 23.5551 BFGS: 5 17:00:31 -566.828112 23.4070 BFGS: 6 17:00:31 -578.536723 23.1574 BFGS: 7 17:00:31 -587.091260 22.8727 BFGS: 8 17:00:31 -593.486634 22.5803 BFGS: 9 17:00:31 -598.403817 22.2907 BFGS: 10 17:00:31 -602.286342 22.0074 BFGS: 11 17:00:31 -605.418144 21.7315 BFGS: 12 17:00:32 -607.991530 21.4634 BFGS: 13 17:00:32 -610.136602 21.2031 BFGS: 14 17:00:32 -611.945769 20.9503 BFGS: 15 17:00:32 -613.490584 20.7048 BFGS: 16 17:00:32 -614.822192 20.4662 BFGS: 17 17:00:32 -615.981102 20.2345 BFGS: 18 17:00:32 -616.997968 20.0091 BFGS: 19 17:00:32 -617.900284 19.7900 BFGS: 20 17:00:32 -618.708383 19.6138 BFGS: 21 17:00:32 -619.439732 19.4566 BFGS: 22 17:00:32 -620.108007 19.1036 BFGS: 23 17:00:33 -620.835388 18.9523 BFGS: 24 17:00:33 -621.504640 18.8030 BFGS: 25 17:00:33 -622.127646 18.6558 BFGS: 26 17:00:33 -622.712767 18.5104 BFGS: 27 17:00:33 -623.266534 18.3667 BFGS: 28 17:00:33 -623.792261 18.2245 BFGS: 29 17:00:33 -624.292744 18.0839 BFGS: 30 17:00:33 -624.772267 17.9446 BFGS: 31 17:00:33 -625.230287 17.8065 BFGS: 32 17:00:33 -625.666400 17.6697 BFGS: 33 17:00:33 -626.081195 17.5340 BFGS: 34 17:00:33 -626.473320 17.3993 BFGS: 35 17:00:33 -626.840740 17.2657 BFGS: 36 17:00:33 -627.181923 17.1331 BFGS: 37 17:00:33 -627.494471 17.0013 BFGS: 38 17:00:34 -627.778068 16.8705 BFGS: 39 17:00:34 -628.029651 16.7406 BFGS: 40 17:00:34 -628.249233 16.6115 BFGS: 41 17:00:34 -628.437291 16.4833 BFGS: 42 17:00:34 -628.592220 16.3560 BFGS: 43 17:00:34 -628.713465 16.2295 BFGS: 44 17:00:34 -628.801623 15.9311 BFGS: 45 17:00:34 -628.921713 15.8065 BFGS: 46 17:00:34 -629.001559 15.8967 BFGS: 47 17:00:34 -628.799552 15.5648 BFGS: 48 17:00:34 -628.766883 15.4434 BFGS: 49 17:00:34 -628.636950 15.3248 BFGS: 50 17:00:34 -628.437746 15.2083 BFGS: 51 17:00:34 -628.186283 15.0935 BFGS: 52 17:00:34 -627.894928 14.9800 BFGS: 53 17:00:34 -627.569703 14.8678 BFGS: 54 17:00:34 -627.216485 14.7569 BFGS: 55 17:00:34 -626.839391 14.6470 BFGS: 56 17:00:34 -626.439982 14.5382 BFGS: 57 17:00:34 -626.021369 14.4304 BFGS: 58 17:00:34 -625.584549 14.3235 BFGS: 59 17:00:35 -625.130112 14.2176 BFGS: 60 17:00:35 -624.660301 14.1126 BFGS: 61 17:00:35 -624.175375 14.0084 BFGS: 62 17:00:35 -623.675435 13.9051 BFGS: 63 17:00:35 -623.162414 13.8026 BFGS: 64 17:00:35 -622.636283 13.7009 BFGS: 65 17:00:35 -622.097682 13.6001 BFGS: 66 17:00:35 -621.546608 13.4999 BFGS: 67 17:00:35 -620.984811 13.4005 BFGS: 68 17:00:35 -620.412271 13.3019 BFGS: 69 17:00:35 -619.828271 13.2039 BFGS: 70 17:00:35 -619.235743 13.1066 BFGS: 71 17:00:35 -618.634171 13.0100 BFGS: 72 17:00:35 -618.024015 12.9140 BFGS: 73 17:00:35 -617.405258 12.8186 BFGS: 74 17:00:35 -616.777952 12.7237 BFGS: 75 17:00:35 -616.144891 12.6295 BFGS: 76 17:00:35 -615.504927 12.5359 BFGS: 77 17:00:35 -614.860315 12.4428 BFGS: 78 17:00:35 -614.209936 12.3501 BFGS: 79 17:00:35 -613.553794 12.2580 BFGS: 80 17:00:35 -612.895193 12.1664 BFGS: 81 17:00:35 -612.233055 12.0751 BFGS: 82 17:00:35 -611.567949 11.9843 BFGS: 83 17:00:35 -610.899625 11.8938 BFGS: 84 17:00:35 -610.229021 11.9328 BFGS: 85 17:00:35 -609.538053 11.7143 BFGS: 86 17:00:36 -608.914044 11.6217 BFGS: 87 17:00:36 -608.273630 11.5305 BFGS: 88 17:00:36 -607.623224 11.4403 BFGS: 89 17:00:36 -606.967344 11.4745 BFGS: 90 17:00:36 -606.290281 11.2618 BFGS: 91 17:00:36 -605.673663 11.0010 BFGS: 92 17:00:36 -605.122115 10.7690 BFGS: 93 17:00:36 -604.600762 10.6736 BFGS: 94 17:00:36 -604.045890 10.6037 BFGS: 95 17:00:36 -603.470620 10.5370 BFGS: 96 17:00:36 -602.882156 10.4704 BFGS: 97 17:00:36 -602.286437 10.4040 BFGS: 98 17:00:36 -601.686377 10.5468 BFGS: 99 17:00:36 -601.073755 10.2713 BFGS: 100 17:00:36 -600.538987 10.2065 BFGS: 101 17:00:36 -599.990047 10.1412 BFGS: 102 17:00:36 -599.433847 10.0759 BFGS: 103 17:00:36 -598.873895 10.1486 BFGS: 104 17:00:36 -598.298374 9.9452 BFGS: 105 17:00:36 -597.771435 9.8806 BFGS: 106 17:00:37 -597.235119 9.8159 BFGS: 107 17:00:37 -596.696617 9.7510 BFGS: 108 17:00:37 -596.155882 9.6862 BFGS: 109 17:00:37 -595.614926 9.6214 BFGS: 110 17:00:37 -595.074932 9.5566 BFGS: 111 17:00:37 -594.537155 9.4918 BFGS: 112 17:00:37 -594.000186 9.6314 BFGS: 113 17:00:37 -593.452285 9.3608 BFGS: 114 17:00:37 -592.971947 9.2952 BFGS: 115 17:00:37 -592.482138 9.2287 BFGS: 116 17:00:37 -591.987764 9.1616 BFGS: 117 17:00:37 -591.490413 9.0939 BFGS: 118 17:00:37 -590.991656 9.2904 BFGS: 119 17:00:37 -590.475119 8.9561 BFGS: 120 17:00:37 -590.036886 8.8860 BFGS: 121 17:00:37 -589.586283 8.8148 BFGS: 122 17:00:37 -589.127320 8.7428 BFGS: 123 17:00:38 -588.662417 8.6700 BFGS: 124 17:00:38 -588.192907 8.5965 BFGS: 125 17:00:38 -587.719023 8.5222 BFGS: 126 17:00:38 -587.242105 8.6474 BFGS: 127 17:00:38 -586.742336 8.3717 BFGS: 128 17:00:38 -586.292956 8.2948 BFGS: 129 17:00:38 -585.833474 8.2171 BFGS: 130 17:00:38 -585.364916 8.1388 BFGS: 131 17:00:38 -584.888184 8.2580 BFGS: 132 17:00:38 -584.380899 7.9809 BFGS: 133 17:00:38 -583.917533 7.9003 BFGS: 134 17:00:38 -583.440589 8.0163 BFGS: 135 17:00:38 -582.924606 7.8883 BFGS: 136 17:00:38 -582.410549 7.8541 BFGS: 137 17:00:38 -581.874716 7.5778 BFGS: 138 17:00:38 -581.376060 7.8497 BFGS: 139 17:00:38 -580.825647 7.4154 BFGS: 140 17:00:38 -580.345830 7.3319 BFGS: 141 17:00:39 -579.839055 7.2490 BFGS: 142 17:00:39 -579.307828 7.1669 BFGS: 143 17:00:39 -578.757321 7.0857 BFGS: 144 17:00:39 -578.188372 7.0054 BFGS: 145 17:00:39 -577.602216 6.9260 BFGS: 146 17:00:39 -577.000031 6.8477 BFGS: 147 17:00:39 -576.382620 6.7705 BFGS: 148 17:00:39 -575.750964 6.5631 BFGS: 149 17:00:39 -575.127140 6.4874 BFGS: 150 17:00:39 -574.486302 6.4130 BFGS: 151 17:00:39 -573.829904 6.3398 BFGS: 152 17:00:39 -573.160497 6.2678 BFGS: 153 17:00:39 -572.477726 6.1971 BFGS: 154 17:00:39 -571.784961 6.1276 BFGS: 155 17:00:39 -571.082154 6.0593 BFGS: 156 17:00:40 -570.369608 5.9921 BFGS: 157 17:00:40 -569.649422 5.9260 BFGS: 158 17:00:40 -568.921263 5.8609 BFGS: 159 17:00:40 -568.187142 5.7969 BFGS: 160 17:00:40 -567.446631 5.7339 BFGS: 161 17:00:40 -566.701658 5.6719 BFGS: 162 17:00:40 -565.952311 5.6108 BFGS: 163 17:00:40 -565.199266 5.5505 BFGS: 164 17:00:40 -564.442293 5.4941 BFGS: 165 17:00:40 -563.683665 5.6181 BFGS: 166 17:00:40 -562.917537 5.5663 BFGS: 167 17:00:40 -562.151478 5.2559 BFGS: 168 17:00:40 -561.413200 5.2280 BFGS: 169 17:00:40 -560.670706 5.1991 BFGS: 170 17:00:40 -559.925225 5.1694 BFGS: 171 17:00:40 -559.178007 5.1391 BFGS: 172 17:00:40 -558.429964 5.1083 BFGS: 173 17:00:40 -557.682527 5.2215 BFGS: 174 17:00:41 -556.930864 5.0452 BFGS: 175 17:00:41 -556.194876 5.1868 BFGS: 176 17:00:41 -555.454408 4.9817 BFGS: 177 17:00:41 -554.730609 4.9500 BFGS: 178 17:00:41 -554.008022 5.0584 BFGS: 179 17:00:41 -553.281853 4.8850 BFGS: 180 17:00:41 -552.570014 4.8525 BFGS: 181 17:00:41 -551.859403 4.8196 BFGS: 182 17:00:41 -551.151559 4.7865 BFGS: 183 17:00:41 -550.446679 4.7532 BFGS: 184 17:00:41 -549.745322 4.7199 BFGS: 185 17:00:41 -549.048083 4.6864 BFGS: 186 17:00:41 -548.357324 4.8204 BFGS: 187 17:00:41 -547.671312 4.6195 BFGS: 188 17:00:41 -547.007382 4.5868 BFGS: 189 17:00:41 -546.349893 4.5541 BFGS: 190 17:00:41 -545.700263 4.5213 BFGS: 191 17:00:41 -545.057591 4.4887 BFGS: 192 17:00:41 -544.423010 4.4561 BFGS: 193 17:00:42 -543.795882 4.4237 BFGS: 194 17:00:42 -543.175602 4.3913 BFGS: 195 17:00:42 -542.563062 4.3591 BFGS: 196 17:00:42 -541.957512 4.3269 BFGS: 197 17:00:42 -541.358585 4.2948 BFGS: 198 17:00:42 -540.766206 4.2627 BFGS: 199 17:00:42 -540.180314 4.3920 BFGS: 200 17:00:42 -539.599100 4.1984 BFGS: 201 17:00:42 -539.037476 4.1667 BFGS: 202 17:00:42 -538.479786 4.1349 BFGS: 203 17:00:42 -537.928505 4.3979 BFGS: 204 17:00:42 -537.378341 4.0705 BFGS: 205 17:00:42 -536.857297 4.0390 BFGS: 206 17:00:42 -536.338765 4.0073 BFGS: 207 17:00:42 -535.823450 3.9754 BFGS: 208 17:00:42 -535.311835 3.9434 BFGS: 209 17:00:42 -534.803180 3.9113 BFGS: 210 17:00:42 -534.297306 3.8792 BFGS: 211 17:00:42 -533.793953 3.8470 BFGS: 212 17:00:43 -533.292546 3.9312 BFGS: 213 17:00:43 -532.790326 3.7822 BFGS: 214 17:00:43 -532.298506 3.7500 BFGS: 215 17:00:43 -531.807414 3.5947 BFGS: 216 17:00:43 -531.325392 3.5631 BFGS: 217 17:00:43 -530.843101 3.5314 BFGS: 218 17:00:43 -530.360028 3.4996 BFGS: 219 17:00:43 -529.875895 3.4676 BFGS: 220 17:00:43 -529.389842 3.4356 BFGS: 221 17:00:43 -528.902658 3.4036 BFGS: 222 17:00:43 -528.413463 3.3715 BFGS: 223 17:00:43 -527.921833 3.3394 BFGS: 224 17:00:43 -527.426950 3.3073 BFGS: 225 17:00:43 -526.928969 3.2751 BFGS: 226 17:00:43 -526.428129 3.2430 BFGS: 227 17:00:43 -525.923541 3.2108 BFGS: 228 17:00:44 -525.414354 3.1787 BFGS: 229 17:00:44 -524.900182 3.1466 BFGS: 230 17:00:44 -524.382541 3.1145 BFGS: 231 17:00:44 -523.859455 3.0824 BFGS: 232 17:00:44 -523.331747 3.0504 BFGS: 233 17:00:44 -522.798547 3.1617 BFGS: 234 17:00:44 -522.256350 2.9862 BFGS: 235 17:00:44 -521.714603 3.0961 BFGS: 236 17:00:44 -521.163494 2.9224 BFGS: 237 17:00:44 -520.611710 2.8908 BFGS: 238 17:00:44 -520.053644 2.9987 BFGS: 239 17:00:44 -519.485807 2.8275 BFGS: 240 17:00:44 -518.917685 2.7962 BFGS: 241 17:00:44 -518.342759 2.9020 BFGS: 242 17:00:44 -517.759174 2.7334 BFGS: 243 17:00:44 -517.174110 2.7024 BFGS: 244 17:00:44 -516.583976 2.6714 BFGS: 245 17:00:45 -515.989480 2.6406 BFGS: 246 17:00:45 -515.391011 2.6099 BFGS: 247 17:00:45 -514.788408 2.5793 BFGS: 248 17:00:45 -514.182163 2.5488 BFGS: 249 17:00:45 -513.574275 2.5186 BFGS: 250 17:00:45 -512.964635 2.4885 BFGS: 251 17:00:45 -512.352586 2.4585 BFGS: 252 17:00:45 -511.739088 2.4287 BFGS: 253 17:00:45 -511.124593 2.3990 BFGS: 254 17:00:45 -510.509457 2.3695 BFGS: 255 17:00:45 -509.894122 2.3402 BFGS: 256 17:00:45 -509.278992 2.3109 BFGS: 257 17:00:45 -508.663887 2.2818 BFGS: 258 17:00:45 -508.050283 2.2529 BFGS: 259 17:00:45 -507.437980 2.2241 BFGS: 260 17:00:45 -506.827317 2.1954 BFGS: 261 17:00:46 -506.218072 2.1669 BFGS: 262 17:00:46 -505.611120 2.1385 BFGS: 263 17:00:46 -505.007237 2.1102 BFGS: 264 17:00:46 -504.406155 2.0821 BFGS: 265 17:00:46 -503.808103 2.0541 BFGS: 266 17:00:46 -503.213351 2.0262 BFGS: 267 17:00:46 -502.622002 1.9985 BFGS: 268 17:00:46 -502.034314 1.9709 BFGS: 269 17:00:46 -501.450385 1.9668 BFGS: 270 17:00:46 -500.870382 1.9992 BFGS: 271 17:00:46 -500.294384 2.0300 BFGS: 272 17:00:46 -499.722510 2.0590 BFGS: 273 17:00:46 -499.154316 2.0864 BFGS: 274 17:00:46 -498.590885 2.1120 BFGS: 275 17:00:46 -498.031767 2.1360 BFGS: 276 17:00:46 -497.476973 2.1582 BFGS: 277 17:00:46 -496.926248 2.1788 BFGS: 278 17:00:47 -496.380150 2.1977 BFGS: 279 17:00:47 -495.838378 2.2150 BFGS: 280 17:00:47 -495.300934 2.2307 BFGS: 281 17:00:47 -494.767493 2.2447 BFGS: 282 17:00:47 -494.250590 2.2533 BFGS: 283 17:00:47 -493.737774 2.2605 BFGS: 284 17:00:47 -493.228985 2.2663 BFGS: 285 17:00:47 -492.724132 2.2707 BFGS: 286 17:00:47 -492.223190 2.2736 BFGS: 287 17:00:47 -491.726059 2.2752 BFGS: 288 17:00:47 -491.232124 2.2755 BFGS: 289 17:00:47 -490.742381 2.2744 BFGS: 290 17:00:47 -490.256196 2.2720 BFGS: 291 17:00:47 -489.773499 2.2683 BFGS: 292 17:00:47 -489.294173 2.2633 BFGS: 293 17:00:47 -488.818136 2.2572 BFGS: 294 17:00:47 -488.345289 2.2498 BFGS: 295 17:00:47 -487.875287 2.2413 BFGS: 296 17:00:48 -487.407993 2.2316 BFGS: 297 17:00:48 -486.944134 2.2209 BFGS: 298 17:00:48 -486.483101 2.2090 BFGS: 299 17:00:48 -486.024750 2.1962 BFGS: 300 17:00:48 -485.568453 2.1823 BFGS: 301 17:00:48 -485.115225 2.1674 BFGS: 302 17:00:48 -484.664396 2.1516 BFGS: 303 17:00:48 -484.215904 2.1349 BFGS: 304 17:00:48 -483.769103 2.1172 BFGS: 305 17:00:48 -483.324941 2.0987 BFGS: 306 17:00:48 -482.882849 2.0794 BFGS: 307 17:00:48 -482.442700 2.0593 BFGS: 308 17:00:48 -482.004426 2.0385 BFGS: 309 17:00:48 -481.567944 2.0169 BFGS: 310 17:00:48 -481.133167 1.9946 BFGS: 311 17:00:48 -480.700022 1.9716 BFGS: 312 17:00:48 -480.268441 1.9479 BFGS: 313 17:00:48 -479.838345 1.9237 BFGS: 314 17:00:49 -479.409659 1.8988 BFGS: 315 17:00:49 -478.981791 1.8734 BFGS: 316 17:00:49 -478.555738 1.8474 BFGS: 317 17:00:49 -478.130921 1.8210 BFGS: 318 17:00:49 -477.707274 1.7940 BFGS: 319 17:00:49 -477.284740 1.7666 BFGS: 320 17:00:49 -476.863267 1.7388 BFGS: 321 17:00:49 -476.442822 1.7105 BFGS: 322 17:00:49 -476.022847 1.6819 BFGS: 323 17:00:49 -475.604329 1.6529 BFGS: 324 17:00:49 -475.186696 1.6236 BFGS: 325 17:00:49 -474.769935 1.5939 BFGS: 326 17:00:49 -474.354017 1.5640 BFGS: 327 17:00:49 -473.938906 1.5338 BFGS: 328 17:00:49 -473.524577 1.5034 BFGS: 329 17:00:49 -473.111027 1.4728 BFGS: 330 17:00:49 -472.698229 1.4420 BFGS: 331 17:00:50 -472.286144 1.4110 BFGS: 332 17:00:50 -471.874815 1.3800 BFGS: 333 17:00:50 -471.463655 1.3489 BFGS: 334 17:00:50 -471.053754 1.3177 BFGS: 335 17:00:50 -470.644555 1.2866 BFGS: 336 17:00:50 -470.236085 1.2587 BFGS: 337 17:00:50 -469.828331 1.2471 BFGS: 338 17:00:50 -469.421324 1.2355 BFGS: 339 17:00:50 -469.015041 1.2239 BFGS: 340 17:00:50 -468.609540 1.2123 BFGS: 341 17:00:50 -468.204828 1.2007 BFGS: 342 17:00:50 -467.800430 1.1892 BFGS: 343 17:00:50 -467.396861 1.1777 BFGS: 344 17:00:50 -466.994454 1.1662 BFGS: 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17:07:34 -451.029501 0.0000 BFGS: 9929 17:07:35 -451.029500 0.0000 BFGS: 9930 17:07:35 -451.029501 0.0000 BFGS: 9931 17:07:35 -451.029500 0.0000 BFGS: 9932 17:07:35 -451.029500 0.0000 BFGS: 9933 17:07:35 -451.030207 0.0654 BFGS: 9934 17:07:35 -451.029500 0.0000 BFGS: 9935 17:07:35 -451.029501 0.0000 BFGS: 9936 17:07:35 -451.029500 0.0000 BFGS: 9937 17:07:35 -451.030207 0.0654 BFGS: 9938 17:07:35 -451.029500 0.0000 BFGS: 9939 17:07:35 -451.029501 0.0000 BFGS: 9940 17:07:35 -451.030206 0.0654 BFGS: 9941 17:07:35 -451.029500 0.0000 BFGS: 9942 17:07:35 -451.029500 0.0000 BFGS: 9943 17:07:35 -451.029501 0.0000 BFGS: 9944 17:07:35 -451.029500 0.0000 BFGS: 9945 17:07:35 -451.029501 0.0000 BFGS: 9946 17:07:35 -451.029500 0.0000 BFGS: 9947 17:07:35 -451.029500 0.0000 BFGS: 9948 17:07:35 -451.029500 0.0000 BFGS: 9949 17:07:35 -451.029501 0.0000 BFGS: 9950 17:07:35 -451.029500 0.0000 BFGS: 9951 17:07:35 -451.029500 0.0000 BFGS: 9952 17:07:35 -451.029500 0.0000 BFGS: 9953 17:07:35 -451.029500 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17:07:36 -451.029500 0.0000 BFGS: 9980 17:07:36 -451.029501 0.0000 BFGS: 9981 17:07:36 -451.029500 0.0000 BFGS: 9982 17:07:36 -451.029500 0.0000 BFGS: 9983 17:07:36 -451.029500 0.0000 BFGS: 9984 17:07:36 -451.029501 0.0000 BFGS: 9985 17:07:36 -451.029501 0.0000 BFGS: 9986 17:07:36 -451.029500 0.0000 BFGS: 9987 17:07:36 -451.029500 0.0000 BFGS: 9988 17:07:36 -451.029501 0.0000 BFGS: 9989 17:07:36 -451.029500 0.0000 BFGS: 9990 17:07:36 -451.030207 0.0654 BFGS: 9991 17:07:36 -451.029500 0.0000 BFGS: 9992 17:07:36 -451.029500 0.0000 BFGS: 9993 17:07:36 -451.029501 0.0000 BFGS: 9994 17:07:36 -451.029500 0.0000 BFGS: 9995 17:07:36 -451.029500 0.0000 BFGS: 9996 17:07:36 -451.029500 0.0000 BFGS: 9997 17:07:36 -451.029501 0.0000 BFGS: 9998 17:07:36 -451.029500 0.0000 BFGS: 9999 17:07:36 -451.029501 0.0000 BFGS: 10000 17:07:36 -451.029500 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.072625044796632e-08 eV/Angstrom Maximum stress component: 4.916405654796452e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.99999998e-01 3.75000000e-01 9.16665701e-01] [5.00000002e-01 6.25000000e-01 4.16665701e-01] [2.18754976e-09 8.75000000e-01 5.83334299e-01] [4.99999998e-01 1.25000000e-01 8.33342993e-02] [2.18754975e-09 6.25000000e-01 8.33342993e-02] [4.99999998e-01 3.75000000e-01 5.83334299e-01] [9.99999998e-01 1.25000000e-01 4.16665701e-01] [5.00000002e-01 8.75000000e-01 9.16665701e-01] [9.99999998e-01 3.75000000e-01 5.83334300e-01] [5.00000002e-01 6.25000000e-01 8.33342998e-02] [2.24936759e-09 8.75000000e-01 9.16665700e-01] [4.99999998e-01 1.25000000e-01 4.16665700e-01] [2.24936759e-09 6.25000000e-01 4.16665700e-01] [4.99999998e-01 3.75000000e-01 9.16665700e-01] [9.99999998e-01 1.25000000e-01 8.33342998e-02] [5.00000002e-01 8.75000000e-01 5.83334300e-01] [7.50000001e-01 6.25000000e-01 7.50000000e-01] [7.49999999e-01 3.75000000e-01 2.50000000e-01] [2.49999999e-01 1.25000000e-01 7.50000000e-01] [2.50000001e-01 8.75000000e-01 2.50000000e-01] [2.49999999e-01 3.75000000e-01 2.50000000e-01] [2.50000001e-01 6.25000000e-01 7.50000000e-01] [7.50000001e-01 8.75000000e-01 2.50000000e-01] [7.49999999e-01 1.25000000e-01 7.50000000e-01]] cellpar = Cell([[9.425483915858463, 2.5619395620582764e-36, 0.0], [2.0018613257039312e-35, 15.861081277941633, 0.0], [0.0, 0.0, 13.736925079064529]]) forces = [[ 7.95337346e-09 -6.07262504e-08 3.85047497e-08] [-7.95337346e-09 6.07262504e-08 3.85047497e-08] [-7.95337346e-09 -6.07262504e-08 -3.85047497e-08] [ 7.95337346e-09 6.07262504e-08 -3.85047497e-08] [-7.95337346e-09 6.07262504e-08 -3.85047497e-08] [ 7.95337346e-09 -6.07262504e-08 -3.85047497e-08] [ 7.95337346e-09 6.07262504e-08 3.85047497e-08] [-7.95337346e-09 -6.07262504e-08 3.85047497e-08] [ 9.03417783e-09 -5.50323307e-08 -4.17220083e-08] [-9.03417783e-09 5.50323307e-08 -4.17220083e-08] [-9.03417783e-09 -5.50323307e-08 4.17220083e-08] [ 9.03417783e-09 5.50323307e-08 4.17220083e-08] [-9.03417783e-09 5.50323307e-08 4.17220083e-08] [ 9.03417783e-09 -5.50323307e-08 4.17220083e-08] [ 9.03417783e-09 5.50323307e-08 -4.17220083e-08] [-9.03417783e-09 -5.50323307e-08 -4.17220083e-08] [ 1.69874853e-08 6.32159438e-09 1.29380482e-09] [-1.69874853e-08 -6.32159438e-09 1.29380482e-09] [-1.69874853e-08 6.32159438e-09 -1.29380482e-09] [ 1.69874853e-08 -6.32159438e-09 -1.29380482e-09] [-1.69874853e-08 -6.32159438e-09 -1.29380482e-09] [ 1.69874853e-08 6.32159438e-09 -1.29380482e-09] [ 1.69874853e-08 -6.32159438e-09 1.29380482e-09] [-1.69874853e-08 6.32159438e-09 1.29380482e-09]] stress = [ 1.73497409e-10 4.91640565e-10 -3.30507848e-10 0.00000000e+00 0.00000000e+00 -2.06121845e-35] energy per atom = -18.792895848823562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.